2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

C24H19F5N8O2 — CID 129139546

IUPAC2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCNc1nc(-c2cccnc2OC(F)F)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C24H19F5N8O2/c1-30-18-16-20(35-17(34-18)14-4-3-9-31-21(14)39-22(25)26)37(23(38)33-16)10-12-5-7-13(8-6-12)19-32-15(11-36(19)2)24(27,28)29/h3-9,11,22H,10H2,1-2H3,(H,33,38)(H,30,34,35)
InChIKeyVSRFXNXPQNTJBZ-UHFFFAOYSA-N
MW546.46 g/mol
LogP4.29
Rot. Bonds7

About 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139546) has the molecular formula C24H19F5N8O2 and a molecular weight of 546.46 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139546
Molecular FormulaC24H19F5N8O2
Molecular Weight546.46 g/mol
Exact Mass546.16
IUPAC Name2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCNc1nc(-c2cccnc2OC(F)F)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C24H19F5N8O2/c1-30-18-16-20(35-17(34-18)14-4-3-9-31-21(14)39-22(25)26)37(23(38)33-16)10-12-5-7-13(8-6-12)19-32-15(11-36(19)2)24(27,28)29/h3-9,11,22H,10H2,1-2H3,(H,33,38)(H,30,34,35)
InChIKeyVSRFXNXPQNTJBZ-UHFFFAOYSA-N
XLogP4.29
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139546) is 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CNc1nc(-c2cccnc2OC(F)F)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is VSRFXNXPQNTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N8O2/c1-30-18-16-20(35-17(34-18)14-4-3-9-31-21(14)39-22(25)26)37(23(38)33-16)10-12-5-7-13(8-6-12)19-32-15(11-36(19)2)24(27,28)29/h3-9,11,22H,10H2,1-2H3,(H,33,38)(H,30,34,35).
What are the key properties of 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 546.46 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-3-pyridinyl]-6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).